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IBS-ZINC01826508

 MMsINC code: MMs01777665
Type: Neutral
Formula: C27H33NO2
SMILES:   O(C(C)C)c1ccc(cc1)C(CCNC(C)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C27H33NO2/c1-20(2)30-26-16-12-24(13-17-26)27(23-8-6-5-7-9-23)18-19-28-21(3)22-10-14-25(29-4)15-11-22/h5-17,20-21,27-28H,18-19H2,1-4H3/t21-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.566 g/mol  logS: -5.88137  SlogP: 6.4507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080788  Sterimol/B1: 2.36762  Sterimol/B2: 4.83675  Sterimol/B3: 4.92893
  Sterimol/B4: 10.1935  Sterimol/L: 20.5975 
 
 Surface and Volume Properties
  Accessible surface: 762.003  Positive charged surface: 510.04  Negative charged surface: 251.962  Volume: 436.125
  Hydrophobic surface: 673.361  Hydrophilic surface: 88.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01777666
IBS-ZINC01826508